2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C22H22ClF3N4O2S — CID 3895485

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-19(21(31)32-12-13-5-3-9-29-8-2-1-6-15(13)29)28-30-17(22(24,25)26)11-14(27-20(18)30)16-7-4-10-33-16/h4,7,10-11,13,15H,1-3,5-6,8-9,12H2
InChIKeyUATSORGDFWLUQU-UHFFFAOYSA-N
MW498.96 g/mol
LogP5.55
Rot. Bonds4

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3895485) has the molecular formula C22H22ClF3N4O2S and a molecular weight of 498.96 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3895485
Molecular FormulaC22H22ClF3N4O2S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-19(21(31)32-12-13-5-3-9-29-8-2-1-6-15(13)29)28-30-17(22(24,25)26)11-14(27-20(18)30)16-7-4-10-33-16/h4,7,10-11,13,15H,1-3,5-6,8-9,12H2
InChIKeyUATSORGDFWLUQU-UHFFFAOYSA-N
XLogP5.55
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 3895485) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is UATSORGDFWLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S/c23-18-19(21(31)32-12-13-5-3-9-29-8-2-1-6-15(13)29)28-30-17(22(24,25)26)11-14(27-20(18)30)16-7-4-10-33-16/h4,7,10-11,13,15H,1-3,5-6,8-9,12H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 498.96 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3895485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).